ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate

C17H23Cl2NO2 — CID 175308181

IUPACethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1C
InChIInChI=1S/C17H23Cl2NO2/c1-4-22-16(21)20(3)17(10-6-5-7-12(17)2)13-8-9-14(18)15(19)11-13/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyAENRKIDQMKVWQU-UHFFFAOYSA-N
MW344.28 g/mol
LogP5.49
Rot. Bonds3

About ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate

ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate (PubChem CID 175308181) has the molecular formula C17H23Cl2NO2 and a molecular weight of 344.28 g/mol. Its IUPAC name is ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate
PubChem CID175308181
Molecular FormulaC17H23Cl2NO2
Molecular Weight344.28 g/mol
Exact Mass343.11
IUPAC Nameethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1C
InChIInChI=1S/C17H23Cl2NO2/c1-4-22-16(21)20(3)17(10-6-5-7-12(17)2)13-8-9-14(18)15(19)11-13/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyAENRKIDQMKVWQU-UHFFFAOYSA-N
XLogP5.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.28
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine
CID 58954957
[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]methanamine;dihydrochloride
CID 161074997
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
1-[(1S,2R)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine;1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylmethanamine
CID 158997057
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 90874843
trans-(1S,2R)-2-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 58954805
cis-(1S,2S)-2-(1-aminoethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol
CID 122473385
2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane
CID 159871418
2-(3,4-dichlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 58954975
N-[1-(aminomethyl)-2-methylcyclohexyl]-3,4-dichlorobenzamide
CID 115308514
1-(3,4-dichlorophenyl)-2-methylcyclobutan-1-ol
CID 130555024

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate (CID 175308181) is ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate is CCOC(=O)N(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1C.
What is the InChIKey of ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate?
The InChIKey is AENRKIDQMKVWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO2/c1-4-22-16(21)20(3)17(10-6-5-7-12(17)2)13-8-9-14(18)15(19)11-13/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate?
ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate has a molecular weight of 344.28 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 175308181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).